smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nc(C(=O)N[N-]C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)c2ccccc2c1=O ZINC000039551356 1068220193 /nfs/dbraw/zinc/22/01/93/1068220193.db2.gz UJVQVLYKVVIEFX-UHFFFAOYSA-N -1 3 435.400 -1.046 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000108517844 1067800065 /nfs/dbraw/zinc/80/00/65/1067800065.db2.gz IVDADMSHMXJMHA-AWEZNQCLSA-N -1 3 443.526 -1.039 20 0 IAADHM C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCC(=O)Nc2cccc3c(=O)[nH][n-]c(=O)c23)C1=O ZINC000109616043 1067621231 /nfs/dbraw/zinc/62/12/31/1067621231.db2.gz YBHCVLXGISKXGC-IBGZPJMESA-N -1 3 428.405 -1.008 20 0 IAADHM C[C@]1(C2CC2)NC(=O)N(CC(=O)NCC(=O)Nc2cccc3c(=O)[nH][n-]c(=O)c23)C1=O ZINC000109616047 1067621042 /nfs/dbraw/zinc/62/10/42/1067621042.db2.gz YBHCVLXGISKXGC-LJQANCHMSA-N -1 3 428.405 -1.008 20 0 IAADHM Cn1cc(S(=O)(=O)[N-]CC2CCN(CC(=O)NC(C)(C)C)CC2)c(=O)n(C)c1=O ZINC000431906161 1067667078 /nfs/dbraw/zinc/66/70/78/1067667078.db2.gz XNHWVUHBYZCTAF-UHFFFAOYSA-N -1 3 429.543 -1.011 20 0 IAADHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCN(S(=O)(=O)c2cc[nH]n2)CC1 ZINC000432980289 1067688072 /nfs/dbraw/zinc/68/80/72/1067688072.db2.gz TULAERMBRJOLJN-UHFFFAOYSA-N -1 3 447.271 -1.032 20 0 IAADHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(CCS(N)(=O)=O)CC2)cc1F ZINC000433631315 1067694625 /nfs/dbraw/zinc/69/46/25/1067694625.db2.gz KIXRIMZXLBUCGP-UHFFFAOYSA-N -1 3 444.532 -1.208 20 0 IAADHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)c(C)o1 ZINC000433940781 1067695853 /nfs/dbraw/zinc/69/58/53/1067695853.db2.gz MVXKZGIMWPYFKY-UHFFFAOYSA-N -1 3 449.555 -1.254 20 0 IAADHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)CN3C(=O)CCC3=O)CC2)c(C)o1 ZINC000434082460 1067697309 /nfs/dbraw/zinc/69/73/09/1067697309.db2.gz JYZXFVJBEAXWKS-UHFFFAOYSA-N -1 3 426.451 -1.070 20 0 IAADHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c(C)o1 ZINC000434086553 1067697443 /nfs/dbraw/zinc/69/74/43/1067697443.db2.gz FBVMRHCQJGNEIF-UHFFFAOYSA-N -1 3 436.512 -1.169 20 0 IAADHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C)o1 ZINC000434207211 1067706763 /nfs/dbraw/zinc/70/67/63/1067706763.db2.gz DHJZQSXQYLWNJR-UHFFFAOYSA-N -1 3 428.467 -1.361 20 0 IAADHM CNC(=O)Cn1nc(NC(=O)C(=O)N2CCN(C(=O)c3ccccc3[O-])CC2)cc1C ZINC000436552836 1067983192 /nfs/dbraw/zinc/98/31/92/1067983192.db2.gz DBNDUTGZDWIJCX-UHFFFAOYSA-N -1 3 428.449 -0.434 20 0 IAADHM CNC(=O)Cn1nc(NC(=O)C(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)cc1C ZINC000436558821 1067983059 /nfs/dbraw/zinc/98/30/59/1067983059.db2.gz ZLDBDRZOEGUJPG-UHFFFAOYSA-N -1 3 428.449 -0.434 20 0 IAADHM Cn1c(=O)c2cc(NC(=O)C(=O)NCCNC(=O)c3ccc([O-])cc3)cnc2n(C)c1=O ZINC000436702019 1067721195 /nfs/dbraw/zinc/72/11/95/1067721195.db2.gz GKEBRTQTXCULMR-UHFFFAOYSA-N -1 3 440.416 -1.178 20 0 IAADHM CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(C(=O)c3ccc([O-])cc3)CC2)CC1 ZINC000436845508 1067721505 /nfs/dbraw/zinc/72/15/05/1067721505.db2.gz TWBDBQWPDQCBLH-UHFFFAOYSA-N -1 3 432.524 -1.028 20 0 IAADHM O=S1(=O)CCCN1CCN=c1cc(NCCN2CCCS2(=O)=O)n2[n-]cnc2n1 ZINC000439953324 1067733636 /nfs/dbraw/zinc/73/36/36/1067733636.db2.gz HCMSFDDFKGZKCG-UHFFFAOYSA-N -1 3 444.543 -1.559 20 0 IAADHM CS(=O)(=O)N1CCN(CC(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000442981780 1067759891 /nfs/dbraw/zinc/75/98/91/1067759891.db2.gz VPJTYUJTSQGONU-UHFFFAOYSA-N -1 3 440.494 -1.064 20 0 IAADHM O=S(=O)([N-]CCNS(=O)(=O)N1CCS(=O)(=O)CC1)c1ccc(F)cc1F ZINC000443090474 1067760627 /nfs/dbraw/zinc/76/06/27/1067760627.db2.gz XZUUVJNDJFVQIU-UHFFFAOYSA-N -1 3 433.480 -1.192 20 0 IAADHM C[C@H](CNC(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F)S(N)(=O)=O ZINC000443111348 1067760919 /nfs/dbraw/zinc/76/09/19/1067760919.db2.gz DDZGGTKSXXUYHA-MRVPVSSYSA-N -1 3 428.439 -1.848 20 0 IAADHM C[C@@H](CNC(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(F)cc1F)S(N)(=O)=O ZINC000443111351 1067760956 /nfs/dbraw/zinc/76/09/56/1067760956.db2.gz DDZGGTKSXXUYHA-QMMMGPOBSA-N -1 3 428.439 -1.848 20 0 IAADHM CNC(=O)Cn1cc(NC(=O)C(=O)NCC[N-]S(=O)(=O)c2ccc(F)cc2F)cn1 ZINC000443113180 1067760989 /nfs/dbraw/zinc/76/09/89/1067760989.db2.gz TZNSWMOEOGCDHJ-UHFFFAOYSA-N -1 3 444.420 -1.060 20 0 IAADHM C[C@H](CNC(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F)S(N)(=O)=O ZINC000443128983 1067761006 /nfs/dbraw/zinc/76/10/06/1067761006.db2.gz MKHRXOIUYZQYED-MRVPVSSYSA-N -1 3 444.894 -1.333 20 0 IAADHM C[C@@H](CNC(=O)C(=O)NCC[N-]S(=O)(=O)c1ccc(Cl)cc1F)S(N)(=O)=O ZINC000443128985 1067761098 /nfs/dbraw/zinc/76/10/98/1067761098.db2.gz MKHRXOIUYZQYED-QMMMGPOBSA-N -1 3 444.894 -1.333 20 0 IAADHM CS(=O)(=O)N1CCN(S(=O)(=O)N2CCN(C(=O)c3ccccc3[O-])CC2)CC1 ZINC000443146861 1067760902 /nfs/dbraw/zinc/76/09/02/1067760902.db2.gz QGTWJNMYRXELBV-UHFFFAOYSA-N -1 3 432.524 -1.028 20 0 IAADHM CC(C)[C@H]([N-]S(=O)(=O)N1CCN(S(C)(=O)=O)CC1)c1nc(-c2nc[nH]n2)no1 ZINC000443725834 1067765630 /nfs/dbraw/zinc/76/56/30/1067765630.db2.gz UDRUTVRHHLPWDE-JTQLQIEISA-N -1 3 434.504 -1.037 20 0 IAADHM CC(C)[C@@H]([N-]S(=O)(=O)N1CCN(S(C)(=O)=O)CC1)c1nc(-c2nc[nH]n2)no1 ZINC000443725835 1067765812 /nfs/dbraw/zinc/76/58/12/1067765812.db2.gz UDRUTVRHHLPWDE-SNVBAGLBSA-N -1 3 434.504 -1.037 20 0 IAADHM CCOC(=O)c1nnc(C2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)[n-]1 ZINC000443973761 1067768057 /nfs/dbraw/zinc/76/80/57/1067768057.db2.gz ZZNAPESXBFLLPY-UHFFFAOYSA-N -1 3 426.455 -1.053 20 0 IAADHM CCOC(=O)c1nc(C2CCN(S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CC2)n[n-]1 ZINC000443973761 1067768051 /nfs/dbraw/zinc/76/80/51/1067768051.db2.gz ZZNAPESXBFLLPY-UHFFFAOYSA-N -1 3 426.455 -1.053 20 0 IAADHM O=C(NCCNC(=O)c1ccc([O-])cc1)C(=O)Nc1ccn(CCN2CCOCC2)n1 ZINC000448506436 1067985025 /nfs/dbraw/zinc/98/50/25/1067985025.db2.gz WEIWXBYGTJSZDT-UHFFFAOYSA-N -1 3 430.465 -0.594 20 0 IAADHM C[N-]S(=O)(=O)c1cc(C(=O)N2CCn3c(nn(CC(=O)N(C)C)c3=O)C2)c(C)o1 ZINC000467075101 1068156192 /nfs/dbraw/zinc/15/61/92/1068156192.db2.gz OAEZBZVNZIOBIR-UHFFFAOYSA-N -1 3 426.455 -1.401 20 0 IAADHM CN(C)c1nccc(N2CCN(C(=O)c3ccc(S(=O)(=O)[N-]CC(N)=O)o3)CC2)n1 ZINC000469683261 1068176428 /nfs/dbraw/zinc/17/64/28/1068176428.db2.gz DWUDWVJMATZZNL-UHFFFAOYSA-N -1 3 437.482 -1.138 20 0 IAADHM O=C(CCN=c1cc(NCCC(=O)N2CCOCC2)n2[n-]cnc2n1)N1CCOCC1 ZINC000479933965 1067969997 /nfs/dbraw/zinc/96/99/97/1067969997.db2.gz QXVDLRJRYMXJDH-UHFFFAOYSA-N -1 3 432.485 -1.132 20 0 IAADHM C[C@H](N=c1cc(N[C@@H](C)C(=O)N2CCOCC2)n2[n-]cnc2n1)C(=O)N1CCOCC1 ZINC000479952991 1067969966 /nfs/dbraw/zinc/96/99/66/1067969966.db2.gz CWNMMBKKPGNVIT-KBPBESRZSA-N -1 3 432.485 -1.135 20 0 IAADHM C[C@@H](N=c1cc(N[C@@H](C)C(=O)N2CCOCC2)n2[n-]cnc2n1)C(=O)N1CCOCC1 ZINC000479953003 1067970045 /nfs/dbraw/zinc/97/00/45/1067970045.db2.gz CWNMMBKKPGNVIT-KGLIPLIRSA-N -1 3 432.485 -1.135 20 0 IAADHM C[C@@H](Nc1cc(=N[C@@H](C)C(=O)N2CCOCC2)nc2nc[n-]n21)C(=O)N1CCOCC1 ZINC000479953008 1067969763 /nfs/dbraw/zinc/96/97/63/1067969763.db2.gz CWNMMBKKPGNVIT-UONOGXRCSA-N -1 3 432.485 -1.135 20 0 IAADHM C[C@@H](N=c1cc(N[C@H](C)C(=O)N2CCOCC2)n2[n-]cnc2n1)C(=O)N1CCOCC1 ZINC000479953013 1067970061 /nfs/dbraw/zinc/97/00/61/1067970061.db2.gz CWNMMBKKPGNVIT-ZIAGYGMSSA-N -1 3 432.485 -1.135 20 0 IAADHM O=C1CN(CCCN=c2cc(NCCCN3CCNC(=O)C3)n3[n-]cnc3n2)CCN1 ZINC000480093972 1067969910 /nfs/dbraw/zinc/96/99/10/1067969910.db2.gz ZXQKLAVIQFAPPR-UHFFFAOYSA-N -1 3 430.517 -1.986 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCS(=O)(=O)CC1 ZINC000484835369 1067856377 /nfs/dbraw/zinc/85/63/77/1067856377.db2.gz LIGCAOPDEBRMGU-QWRGUYRKSA-N -1 3 436.512 -1.280 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N[C@H](C)C(=O)N1CCS(=O)(=O)CC1 ZINC000484835381 1067856251 /nfs/dbraw/zinc/85/62/51/1067856251.db2.gz LIGCAOPDEBRMGU-WDEREUQCSA-N -1 3 436.512 -1.280 20 0 IAADHM COCCNC(=O)CN1CCN(C(=O)Cn2cc(Br)c(=O)[n-]c2=O)CC1 ZINC000496164071 1067920343 /nfs/dbraw/zinc/92/03/43/1067920343.db2.gz BXHBAKOIYMESQD-UHFFFAOYSA-N -1 3 432.275 -1.382 20 0 IAADHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000496425116 1067920063 /nfs/dbraw/zinc/92/00/63/1067920063.db2.gz YHYKKBAKXRXYLF-UHFFFAOYSA-N -1 3 444.286 -1.286 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000496484717 1067920796 /nfs/dbraw/zinc/92/07/96/1067920796.db2.gz YYYWBDNRTWGNCR-AWEZNQCLSA-N -1 3 443.526 -1.039 20 0 IAADHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000497952759 1067927326 /nfs/dbraw/zinc/92/73/26/1067927326.db2.gz PPXCAMQBPYVPHP-UHFFFAOYSA-N -1 3 444.286 -1.286 20 0 IAADHM Cc1[nH]c(=O)sc1S(=O)(=O)[N-]CCNC(=O)CNS(=O)(=O)c1cn(C)cn1 ZINC000502009041 1067700336 /nfs/dbraw/zinc/70/03/36/1067700336.db2.gz VTGRGJFXQGKRSO-UHFFFAOYSA-N -1 3 438.513 -1.736 20 0 IAADHM CS(=O)(=O)[N-]c1cncc(C(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1 ZINC000502206435 1067701215 /nfs/dbraw/zinc/70/12/15/1067701215.db2.gz BLGGHWAPRNRHJI-UHFFFAOYSA-N -1 3 433.512 -1.212 20 0 IAADHM CN1CCN(S(=O)(=O)N2CCN(C(=O)c3cncc([N-]S(C)(=O)=O)c3)CC2)CC1 ZINC000502212433 1067701769 /nfs/dbraw/zinc/70/17/69/1067701769.db2.gz ZLBQJLFMUQYGTL-UHFFFAOYSA-N -1 3 446.555 -1.297 20 0 IAADHM CS(=O)(=O)[N-]c1cncc(C(=O)N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c1 ZINC000502252657 1067702076 /nfs/dbraw/zinc/70/20/76/1067702076.db2.gz CZKGYWZZBSWQNZ-UHFFFAOYSA-N -1 3 425.467 -1.404 20 0 IAADHM O=C1[C@@H](N=c2cc(N[C@H]3CCCN(CCO)C3=O)n3[n-]cnc3n2)CCCN1CCO ZINC000509636963 1067873736 /nfs/dbraw/zinc/87/37/36/1067873736.db2.gz PVEULGSWIBYUDO-KBPBESRZSA-N -1 3 432.485 -1.663 20 0 IAADHM O=C1[C@H](N=c2cc(N[C@H]3CCCN(CCO)C3=O)n3[n-]cnc3n2)CCCN1CCO ZINC000509636970 1067873755 /nfs/dbraw/zinc/87/37/55/1067873755.db2.gz PVEULGSWIBYUDO-KGLIPLIRSA-N -1 3 432.485 -1.663 20 0 IAADHM O=C1[C@H](Nc2cc(=N[C@H]3CCCN(CCO)C3=O)nc3nc[n-]n32)CCCN1CCO ZINC000509636972 1067873411 /nfs/dbraw/zinc/87/34/11/1067873411.db2.gz PVEULGSWIBYUDO-UONOGXRCSA-N -1 3 432.485 -1.663 20 0 IAADHM O=C1[C@H](N=c2cc(N[C@@H]3CCCN(CCO)C3=O)n3[n-]cnc3n2)CCCN1CCO ZINC000509636974 1067873608 /nfs/dbraw/zinc/87/36/08/1067873608.db2.gz PVEULGSWIBYUDO-ZIAGYGMSSA-N -1 3 432.485 -1.663 20 0 IAADHM COCCNC(=O)CN1CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c2c(C)noc2C)CC1 ZINC000513026994 1067691564 /nfs/dbraw/zinc/69/15/64/1067691564.db2.gz HRCVCECPPWMPKQ-ZDUSSCGKSA-N -1 3 431.515 -1.135 20 0 IAADHM CCS(=O)(=O)[N-]c1ccc(NC(=O)C(=O)NCCN2CCNC(=O)C2)cc1OC ZINC000513644795 1067696906 /nfs/dbraw/zinc/69/69/06/1067696906.db2.gz FCDLUUOKHXFTTF-UHFFFAOYSA-N -1 3 427.483 -1.057 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000515097217 1067717737 /nfs/dbraw/zinc/71/77/37/1067717737.db2.gz HXCZBXQPXMSRIE-AWEZNQCLSA-N -1 3 443.526 -1.039 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000515097220 1067717802 /nfs/dbraw/zinc/71/78/02/1067717802.db2.gz HXCZBXQPXMSRIE-CQSZACIVSA-N -1 3 443.526 -1.039 20 0 IAADHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000519674127 1067740712 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